Moved from app-sci/gromacs to sci-chemistry/gromacs.

5 files changed, 160 insertions, 0 deletions

diff --git a/sci-chemistry/gromacs/ChangeLog b/sci-chemistry/gromacs/ChangeLog
new file mode 100644
index 000000000000..32f37d52fd44
--- /dev/null
+++ b/sci-chemistry/gromacs/ChangeLog
@@ -0,0 +1,80 @@
+# ChangeLog for app-sci/gromacs
+# Copyright 2002-2004 Gentoo Foundation; Distributed under the GPL v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/ChangeLog,v 1.1 2004/12/24 16:41:38 ribosome Exp $
+
+*gromacs-3.2.1 (24 Dec 2004)
+
+  24 Dec 2004; Olivier Fisette <ribosome@gentoo.org> +metadata.xml,
+  +gromacs-3.2.1.ebuild:
+  Moved from app-sci/gromacs to sci-chemistry/gromacs.
+
+  06 Jun 2004; Danny van Dyk <kugelfang@gentoo.org> gromacs-3.2.1.ebuild:
+  Marked stable on amd64.
+
+  22 Apr 2004; Donnie Berkholz <spyderous@gentoo.org>;
+  -files/gromacs-3.2-all-static-fix.patch, -gromacs-3.1.4-r1.ebuild,
+  -gromacs-3.1.4-r2.ebuild, gromacs-3.2.1.ebuild, -gromacs-3.2.ebuild:
+  Mark 3.2.1 stable on x86. Remove old versions.
+
+  22 Apr 2004; Donnie Berkholz <spyderous@gentoo.org>;
+  gromacs-3.1.4-r1.ebuild, gromacs-3.2.1.ebuild:
+  Add app-shells/tcsh to dependencies (#48691).
+
+  22 Apr 2004; Danny van Dyk <kugelfang@gentoo.org> gromacs-3.2.1.ebuild:
+  marked ~amd64
+
+*gromacs-3.2.1 (02 Apr 2004)
+
+  02 Apr 2004; Donnie Berkholz <spyderous@gentoo.org>; gromacs-3.2.1.ebuild:
+  Version bump, closes #44377.
+
+*gromacs-3.2 (29 Feb 2004)
+
+  29 Feb 2004; Donnie Berkholz <spyderous@gentoo.org>; gromacs-3.2.ebuild,
+  files/gromacs-3.2-all-static-fix.patch:
+  Version bump. New xml2 USE flag.
+
+*gromacs-3.1.4-r2 (28 Feb 2004)
+
+  28 Feb 2004; Donnie Berkholz <spyderous@gentoo.org>;
+  gromacs-3.1.4-r2.ebuild:
+  Closing bug #42989 by installing binaries to /usr/bin. Also discovered libs
+  needed to be installed to /usr/lib. Enabled assembly for Alphas too, if any
+  Alpha user ever tries this.
+
+  04 Oct 2003; Donnie Berkholz <spyderous@gentoo.org>; gromacs-3.1.3.ebuild,
+  gromacs-3.1.4.ebuild:
+  Pulling old versions.
+
+  04 Oct 2003; Donnie Berkholz <spyderous@gentoo.org>;
+  gromacs-3.1.4-r1.ebuild:
+  Fixing fftw dep. Won't compile against fftw-3 yet, in part because it looks
+  for fftw3.h instead of fftw.h, and in part because MPI doesn't work in fftw-3
+  yet.
+
+*gromacs-3.1.4-r1 (23 Mar 2003)
+
+  23 Mar 2003; George Shapovalov <george@gentoo.org> gromacs-3.1.4-r1.ebuild :
+  added mpi support, lam-mpi is the only working implementation at the moment.
+  !IMPORTANT!:
+  Since portage cannot at present check whether optional dependencies of dependencies were turned on, 
+  please check yourself that gromacs and fftw have identical mpi setting.
+  Generally USE="mpi" emerge gromacs should work fine if you did not install fftw previously (with 
+  different mpi off for example).
+
+*gromacs-3.1.4 (08 Nov 2002)
+
+  08 Nov 2002; George Shapovalov <george@gentoo.org> gromacs-3.1.4.ebuild, files/digest-gromacs-3.1.4 :
+
+  new version.
+  !!!IMPORTANT!!!
+  I changed --prefix to point to /usr for FHS compliance.
+  Now the binaries and the libs are getting installed into
+  /usr/i686-pc-linux-gnu/{bin,lib} correspondingly and the data into /usr/share/gromacs-${PV}
+  This seems to fit well in the existing direcory structure and does not conflict with gcc.
+
+*gromacs-3.1.3 (27 Apr 2002)
+  
+  27 Apr 2002; George Shapovalov <george@gentoo.org> all_files :
+
+  initial release. 
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
new file mode 100644
index 000000000000..c6d395ff8723
--- /dev/null
+++ b/sci-chemistry/gromacs/Manifest
@@ -0,0 +1,4 @@
+MD5 19d76fe83eec7daeb93be37ddf80c48d ChangeLog 2900
+MD5 af1bfbb0777267a03e889b08173f2757 metadata.xml 248
+MD5 52f9213641edab2cd66394df116f9d70 gromacs-3.2.1.ebuild 1897
+MD5 e6cada3bcb0c80d058e7be754fde4612 files/digest-gromacs-3.2.1 66
diff --git a/sci-chemistry/gromacs/files/digest-gromacs-3.2.1 b/sci-chemistry/gromacs/files/digest-gromacs-3.2.1
new file mode 100644
index 000000000000..a81d8da1b86b
--- /dev/null
+++ b/sci-chemistry/gromacs/files/digest-gromacs-3.2.1
@@ -0,0 +1 @@
+MD5 d298386495f6ee39b3155ce951984485 gromacs-3.2.1.tar.gz 3302723
diff --git a/sci-chemistry/gromacs/gromacs-3.2.1.ebuild b/sci-chemistry/gromacs/gromacs-3.2.1.ebuild
new file mode 100644
index 000000000000..71801b98bef1
--- /dev/null
+++ b/sci-chemistry/gromacs/gromacs-3.2.1.ebuild
@@ -0,0 +1,66 @@
+# Copyright 1999-2004 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/gromacs/gromacs-3.2.1.ebuild,v 1.1 2004/12/24 16:41:38 ribosome Exp $
+
+inherit eutils
+
+IUSE="mpi xml2"
+
+DESCRIPTION="The ultimate molecular dynamics simulation package"
+SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${P}.tar.gz"
+HOMEPAGE="http://www.gromacs.org/"
+
+LICENSE="GPL-2"
+SLOT="0"
+KEYWORDS="x86 amd64"
+
+#mpi is a local USE flag now
+#May become official when situation with mpich is cleared (now the only mpi implementation awailable is lam-mpi)
+DEPEND="=dev-libs/fftw-2.1*
+	mpi? ( >=sys-cluster/lam-mpi-6.5.6 )
+	>=sys-devel/binutils-2.10.91.0.2
+	app-shells/tcsh
+	xml2? ( dev-libs/libxml2 )"
+
+src_compile() {
+#!!!Please note!!!
+#for troublesome work gromacs should be compiled with the same mpi setting as fftw.
+#Unfortunately portage cannot trace optional dependencies of dependencies at present.
+#Until this (planned) feature is completed, please try to do corresponding check yourself.
+	local myconf
+
+	# Enable asm on Alphas
+	if [ "${ARCH}" = "alpha" ]
+	then
+		myconf="${myconf} --enable-axp-asm"
+	fi
+
+	# static should work but something's broken.
+	# gcc spec file may be screwed up.
+	# Static linking should try -lgcc instead of -lgcc_s.
+	# For more info:
+	# http://lists.debian.org/debian-gcc/2002/debian-gcc-200201/msg00150.html
+	econf \
+		--enable-fortran \
+		--datadir=/usr/share/${P} \
+		--bindir=/usr/bin \
+		--libdir=/usr/lib \
+		`use_with xml2 xml` \
+		`use_enable mpi` \
+		${myconf} || die "configure failed"
+
+	#	`use_enable static all-static` \
+
+	emake || die
+}
+
+src_install () {
+	make DESTDIR=${D} install || die
+
+	# Install documentation.
+	dodoc AUTHORS COPYING INSTALL README
+
+	#move html docs under /usr/share/doc
+	#and leave examples and templates under /usr/gromacs...
+	mv ${D}/usr/share/${P}/html ${D}/usr/share/doc/${PF}
+}
diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml
new file mode 100644
index 000000000000..211b8bd0f0a4
--- /dev/null
+++ b/sci-chemistry/gromacs/metadata.xml
@@ -0,0 +1,9 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+<herd>sci</herd>
+<maintainer>
+<email>spyderous@gentoo.org</email>
+<name>Donnie Berkholz</name>
+</maintainer>
+</pkgmetadata>